General algorithm for multiphase equilibria calculation at given volume, temperature, and moles
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F15%3A00226381" target="_blank" >RIV/68407700:21340/15:00226381 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.fluid.2015.02.013" target="_blank" >http://dx.doi.org/10.1016/j.fluid.2015.02.013</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.fluid.2015.02.013" target="_blank" >10.1016/j.fluid.2015.02.013</a>
Alternative languages
Result language
angličtina
Original language name
General algorithm for multiphase equilibria calculation at given volume, temperature, and moles
Original language description
We have developed a fast and robust algorithm for the general PI-phase equilibrium calculation at constant volume, temperature and moles, which is based on the direct minimization of the total Helmholtz energy of the mixture with respect to the mole- andvolume-balance constraints. The algorithm uses the Newton?Raphson method with line-search and modified Cholesky decomposition of the Hessian matrix to produce a sequence of states with decreasing values of the total Helmholtz energy. To initialize the algorithm, an initial guess is constructed using the results of constant-volume stability testing. As the number of phases is not known a priori, the proposed strategy is based on repeated constant-volume stability testing and constant-volume phase-splitcalculation until a stable PI-phase state is found. The performance of the algorithm is shown on several examples of two-, three- and even four-phase equilibrium calculations of multicomponent mixtures under various conditions.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LH12064" target="_blank" >LH12064: Computational Methods in Thermodynamics of Multicomponent Mixtures</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Fluid Phase Equilibria
ISSN
0378-3812
e-ISSN
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Volume of the periodical
393
Issue of the periodical within the volume
May
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
19
Pages from-to
7-25
UT code for WoS article
000352669100002
EID of the result in the Scopus database
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